Abstract
ABSTRACT Hyaluronic acid-based nanoparticles (HA-NPs) hold promise for drug delivery due to their biocompatibility and biodegradability. However, limited molecular simulations exist to understand their behaviour. This study utilises molecular dynamics to investigate the potential of two HA-NP models: acetylated hyaluronic acid nanoparticles (AcHA-NPs) and hyaluronic acid-ceramide nanoparticles (HACe-NPs), as drug delivery vehicles. We compared the stability and drug loading characteristics of HACe-NPs with different compositions to AcHA-NPs. AcHA-NPs displayed a random, amorphous structure, offering no specific binding sites. The simulations revealed that HACe-NPs exhibit superior stability in aqueous solution compared to AcHA-NPs, which require a high content of organic solvents for stability. Additionally, HACe-NPs self-assembled into micelle-like structures with a well-defined hydrophobic core, potentially providing more efficient drug encapsulation sites compared to the seemingly amorphous structure of AcHA-NPs. Furthermore, the study suggests the presence of specific binding sites within the HACe-NP core for drug molecules, potentially leading to more controlled drug loading. While the simulated nanoparticle size was smaller than experimentally observed sizes, this in silico study provides valuable insights into the fundamental behaviour of HACe-NPs. These findings can guide future research efforts towards optimising HACe-NP design for larger, yet stable, nanoparticles with desired drug loading properties.
Published Version
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